Journal
ACS CATALYSIS
Volume 8, Issue 4, Pages 2709-2714Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acscatal.7b04370
Keywords
chi-Fe5C2 Fischer-Tropsch synthesis; CO activation; structure activity relationship; density functional theory; charge density analysis
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Funding
- Natural Science Foundation of China [21776077]
- Shanghai NSF [17ZR1407300, 17ZR1407500]
- Program for Professor of Special Appointment (Eastern Scholar) at Shanghai Institutions of Higher Learning
- Shanghai Rising-Star Program [17QA1401200]
- Open Project of SKLOCE [SKL-Che-15C03]
- Fundamental Research Funds for the Central Universities [22201718003]
- 111 Project of the Ministry of Education of China [B08021]
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We performed DFT calculations to understand CO activation over a chi-Fe5C2 Fischer Tropsch catalyst. The chi-Fe5C2 catalyst exhibits unique CO activation behaviors, and the BEP relation is nearly valid for this system. The physical basis of this relation mainly originates from the site-dependent charge of the involved surface Fe atoms for the CO activation. This descriptor is also applicable to describe the CO activation on the chi-Fe5C2 catalyst with more complex surface properties involving K promoter, nonstoichiometric termination, and/or carbon vacancy. The insights revealed here might guide the rational catalyst design via surface electronic modification.
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